4-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 576732
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: Cc1cc(NCCc2ccc(cc2)S(=O)(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-10-16(22-17(20-11)12(2)13(3)21-22)19-9-8-14-4-6-15(7-5-14)25(18,23)24/h4-7,10,19H,8-9H2,1-3H3,(H2,18,23,24)
• InChIKey: GRSBHFPTYYJTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6100339
• LogD (pH = 7.4): 1.6099821
• Log P: 1.6103686
• Molar Refractivity: 108.9704 cm^3
• Polarizability: 37.301033 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.74
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 5